1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea

C17H22ClN3O5S — CID 118554797

IUPAC1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea
SMILESCC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1O
InChIInChI=1S/C17H22ClN3O5S/c1-11-3-2-4-13(11)19-17(23)20-14-6-5-12(18)16(15(14)22)27(24,25)21-7-9-26-10-8-21/h3,5-6,13,22H,2,4,7-10H2,1H3,(H2,19,20,23)
InChIKeyUZJCSUBHJWDZNX-UHFFFAOYSA-N
MW415.90 g/mol
LogP2.30
Rot. Bonds4

About 1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea

1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea (PubChem CID 118554797) has the molecular formula C17H22ClN3O5S and a molecular weight of 415.90 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea
PubChem CID118554797
Molecular FormulaC17H22ClN3O5S
Molecular Weight415.90 g/mol
Exact Mass415.10
IUPAC Name1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea
SMILESCC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1O
InChIInChI=1S/C17H22ClN3O5S/c1-11-3-2-4-13(11)19-17(23)20-14-6-5-12(18)16(15(14)22)27(24,25)21-7-9-26-10-8-21/h3,5-6,13,22H,2,4,7-10H2,1H3,(H2,19,20,23)
InChIKeyUZJCSUBHJWDZNX-UHFFFAOYSA-N
XLogP2.30
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554793
9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate
CID 118540597
1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 144967279
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
CID 118554756
1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123246393
1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123814705
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CID 123701572
1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea
CID 129316070
1-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 129316015
1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea
CID 123799150
3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
CID 59327356
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CID 10269300

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea?
The IUPAC name of 1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea (CID 118554797) is 1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea.
What is the SMILES notation for 1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea?
The canonical SMILES for 1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea is CC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1O.
What is the InChIKey of 1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea?
The InChIKey is UZJCSUBHJWDZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O5S/c1-11-3-2-4-13(11)19-17(23)20-14-6-5-12(18)16(15(14)22)27(24,25)21-7-9-26-10-8-21/h3,5-6,13,22H,2,4,7-10H2,1H3,(H2,19,20,23).
What are the key properties of 1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea?
1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea has a molecular weight of 415.90 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea is sourced from PubChem (CID 118554797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).